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Dimer Projection Method DIPRO for xtb (#856)
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* Incorporate the Dimer Projection Method for xTB (DIPRO)
---------

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Co-authored-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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demonic-daisy and MtoLStoN authored Oct 5, 2023
1 parent d140d40 commit 0813880
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4 changes: 4 additions & 0 deletions man/xtb.1.adoc
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Expand Up @@ -222,6 +222,10 @@ NOTE: You can only select *one* runtyp, only the first runtyp will be used
*--modef* 'INT'::
modefollowing algorithm. 'INT' specifies the mode that should be
used for the modefollowing.

*--dipro* ['REAL']::
the dimer projection method for the calculation of electronic coupling integrals between two fragments.
'REAL' sets the threshold for nearly degenerate orbitals to still be considered (default = 0.1 eV).


GENERAL
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2 changes: 2 additions & 0 deletions src/CMakeLists.txt
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Expand Up @@ -17,6 +17,7 @@

add_subdirectory("api")
add_subdirectory("coulomb")
add_subdirectory("dipro")
add_subdirectory("disp")
add_subdirectory("docking")
add_subdirectory("extern")
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"${dir}/define.f90"
"${dir}/detrotra.f90"
"${dir}/dipole.f90"
"${dir}/dipro.F90"
"${dir}/drsp.f"
"${dir}/dtrafo.f90"
"${dir}/dynamic.f90"
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